N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide

C15H22N2O4 — CID 90523386

IUPACN-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCC(O)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-10-5-6-11(9-12(10)17(20)21)14(19)16-8-7-13(18)15(2,3)4/h5-6,9,13,18H,7-8H2,1-4H3,(H,16,19)
InChIKeyCGQQZYFHAUIBAW-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.43
Rot. Bonds5

About N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide

N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide (PubChem CID 90523386) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
PubChem CID90523386
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCC(O)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-10-5-6-11(9-12(10)17(20)21)14(19)16-8-7-13(18)15(2,3)4/h5-6,9,13,18H,7-8H2,1-4H3,(H,16,19)
InChIKeyCGQQZYFHAUIBAW-UHFFFAOYSA-N
XLogP2.43
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
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CID 18105512
N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide
CID 90523368
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide
CID 121133081
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
CID 66171481
N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
CID 103772472
propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 51256415

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide (CID 90523386) is N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCC(O)C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide?
The InChIKey is CGQQZYFHAUIBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10-5-6-11(9-12(10)17(20)21)14(19)16-8-7-13(18)15(2,3)4/h5-6,9,13,18H,7-8H2,1-4H3,(H,16,19).
What are the key properties of N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide?
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide has a molecular weight of 294.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 90523386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).